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AURORAFEINCHEMIE-ZINC04871830

 MMsINC code: MMs00471638
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(CN1CC(CCC1)(C)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C19H26N2O/c1-13-6-7-15-16(10-13)20-14(2)18(15)17(22)11-21-9-5-8-19(3,4)12-21/h6-7,10,20H,5,8-9,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.82258  SlogP: 4.08944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568857  Sterimol/B1: 2.6553  Sterimol/B2: 3.55293  Sterimol/B3: 3.61155
  Sterimol/B4: 7.57953  Sterimol/L: 16.5825 
 
 Surface and Volume Properties
  Accessible surface: 577.528  Positive charged surface: 381.28  Negative charged surface: 191.111  Volume: 318.75
  Hydrophobic surface: 489.906  Hydrophilic surface: 87.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00471639
AURORAFEINCHEMIE-ZINC04871830